2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid

C7H13O5PS — CID 87693872

IUPAC2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid
SMILESCCOC(OCC)(P=O)SCC(=O)O
InChIInChI=1S/C7H13O5PS/c1-3-11-7(13-10,12-4-2)14-5-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyJCTQQSRURULMRP-UHFFFAOYSA-N
MW240.22 g/mol
LogP1.78
Rot. Bonds8

About 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid

2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid (PubChem CID 87693872) has the molecular formula C7H13O5PS and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid
PubChem CID87693872
Molecular FormulaC7H13O5PS
Molecular Weight240.22 g/mol
Exact Mass240.02
IUPAC Name2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid
SMILESCCOC(OCC)(P=O)SCC(=O)O
InChIInChI=1S/C7H13O5PS/c1-3-11-7(13-10,12-4-2)14-5-6(8)9/h3-5H2,1-2H3,(H,8,9)
InChIKeyJCTQQSRURULMRP-UHFFFAOYSA-N
XLogP1.78
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[1,1-bis(carboxymethylsulfanyl)-3-hydroxy-2-methylbutyl]sulfanylacetic acid
CID 88509977
5,5-diethoxy-3-oxohexanoic acid
CID 175246383
5,5-diethoxyhexanoic acid
CID 174569404
2-(2-ethoxypropan-2-yloxy)acetic acid
CID 89112124
acetic acid;1,1,1-triethoxyethane
CID 90101940
methyl 3,3-diethoxybutanoate
CID 176648277
2,2-dichloro-2-ethoxyacetic acid
CID 87516880
1,1,1-triethoxy-2-(1,1,1-triethoxybutan-2-yldisulfanyl)butane
CID 150368887
acetic acid;triethoxymethanamine
CID 175078602
(3-ethoxy-3-methylpentyl) hydrogen carbonate
CID 161219559
2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
CID 2796613
4-methyl-4-phosphorosohexanoic acid
CID 174865443

Frequently Asked Questions

What is the IUPAC name of 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid?
The IUPAC name of 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid (CID 87693872) is 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid.
What is the SMILES notation for 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid?
The canonical SMILES for 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid is CCOC(OCC)(P=O)SCC(=O)O.
What is the InChIKey of 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid?
The InChIKey is JCTQQSRURULMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O5PS/c1-3-11-7(13-10,12-4-2)14-5-6(8)9/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid?
2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid has a molecular weight of 240.22 g/mol, XLogP of 1.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[diethoxy(phosphoroso)methyl]sulfanylacetic acid is sourced from PubChem (CID 87693872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).